MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007867
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007867
RECORD_TITLE: METHYL 4-METHYLHEPTANE-1,7-DIOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA
CH$NAME: METHYL 4-METHYLHEPTANE-1,7-DIOATE
CH$NAME: 4-METHYLHEPTANEDIOIC ACID DIMETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H18O4
CH$EXACT_MASS: 202.12051
CH$SMILES: COC(=O)CCC(C)CCC(=O)OC
CH$IUPAC: InChI=1S/C10H18O4/c1-8(4-6-9(11)13-2)5-7-10(12)14-3/h8H,4-7H2,1-3H3
CH$LINK: INCHIKEY
YBRNYBYNRKCRCW-UHFFFAOYSA-N
AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-05be-9500000000-3ef7de1f1af7845492eb
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
31 11.02 110
41 30.04 300
43 23.03 230
55 50.06 501
59 19.03 190
69 47.05 471
74 35.04 350
83 37.04 370
87 23.03 230
96 14.02 140
97 99.99 999
110 15.02 150
111 18.03 180
125 16.02 160
129 78.08 781
139 36.04 360
142 23.03 230
153 2.81 28
155 11.02 110
170 6.02 60
171 35.04 350
//
system version 2.2.8-SNAPSHOT